N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 781178
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2nccnc2C)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1C
• InChI: InChI=1S/C17H24N4O/c1-11-16(19-8-7-18-11)21-9-14(12-5-6-12)15(10-21)20-17(22)13-3-2-4-13/h7-8,12-15H,2-6,9-10H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: SZUJSJTXXXKFOV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.279564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3132063
• LogD (pH = 7.4): 1.3133852
• Log P: 1.3133875
• 摩尔折射率: 84.802 cm^3
• 极化性: 32.56632 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4